| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA293895
Max Phase: Preclinical
Molecular Formula: C19H21ClN4
Molecular Weight: 340.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(C(CCNCCc2c[nH]cn2)c2ccccn2)cc1
Standard InChI: InChI=1S/C19H21ClN4/c20-16-6-4-15(5-7-16)18(19-3-1-2-10-23-19)9-12-21-11-8-17-13-22-14-24-17/h1-7,10,13-14,18,21H,8-9,11-12H2,(H,22,24)
Standard InChI Key: ZVNHZWIGMSZHHI-UHFFFAOYSA-N
Associated Targets(non-human)
Histamine H1 receptor 251 Activities
Histamine H3 receptor 1015 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 340.86 | Molecular Weight (Monoisotopic): 340.1455 | AlogP: 3.81 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.60 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.06 | CX LogP: 3.13 | CX LogD: 0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -0.97 |
References
| 1. Aslanian R, Mutahi Mw, Shih NY, Piwinski JJ, West R, Williams SM, She S, Wu RL, Hey JA.. (2003) Identification of a dual histamine H1/H3 receptor ligand based on the H1 antagonist chlorpheniramine., 13 (12): [PMID:12781173] [10.1016/s0960-894x(03)00357-3] |
Source
Source(1):